7-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 438840
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n1(c(C(=O)Nc2n3c(nc2)CCCC3)cc2c1c(Cl)ccc2)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(Cl)ccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17ClN4O/c1-21-13(9-11-5-4-6-12(18)16(11)21)17(23)20-15-10-19-14-7-2-3-8-22(14)15/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,23)
• InChIKey: ZOGIIZARRVGLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methylindole-2-carboxamide
• 别名: 7-chloro-1-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.389267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2430847
• LogD (pH = 7.4): 2.8730366
• Log P: 2.9007478
• 摩尔折射率: 91.2988 cm^3
• 极化性: 35.086426 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.61
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 2